CAS RN: 205437-64-5
BU 224 hydrochloride
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS205437-64-5
- Purity/Analytical Methods: >99.0%
205437-64-5 / 2-(4,5-dihydro-1H-imidazol-2-yl)quinoline;hydrochloride
Basic Information
CAS
205437-64-5
Multi CAS
No
Molecular Formula
C12H12ClN3
Molecular Weight
233.690000
Exact Mass
233.071975
SMILES
C1CN=C(N1)C2=NC3=CC=CC=C3C=C2.Cl
InChI
InChI=1S/C12H11N3.ClH/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12;/h1-6H,7-8H2,(H,13,14);1H
InChIKey
DDFHQXAQWZWRSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.4
TPSA
37.28
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
2.01
Consensus LogP
1.93
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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